CID 2887255

3,4,5-trimethoxy-n-(2,2,2-trichloro-1-{[(3,4-dichloroanilino)carbothioyl]amino}ethyl)benzamide

Structural Information

Molecular Formula
C19H18Cl5N3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C19H18Cl5N3O4S/c1-29-13-6-9(7-14(30-2)15(13)31-3)16(28)26-17(19(22,23)24)27-18(32)25-10-4-5-11(20)12(21)8-10/h4-8,17H,1-3H3,(H,26,28)(H2,25,27,32)
InChIKey
JHYFDBZAVHNQGU-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.94604 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.95332 212.3
[M+Na]+ 581.93526 217.1
[M-H]- 557.93876 214.8
[M+NH4]+ 576.97986 218.5
[M+K]+ 597.90920 213.1
[M+H-H2O]+ 541.94330 209.3
[M+HCOO]- 603.94424 205.0
[M+CH3COO]- 617.95989 246.9
[M+Na-2H]- 579.92071 208.1
[M]+ 558.94549 218.4
[M]- 558.94659 218.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.